(2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(4-phenylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

C31H35N5O3S — CID 166004704

About (2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(4-phenylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(4-phenylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 166004704) has the molecular formula C31H35N5O3S and a molecular weight of 557.72 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(4-phenylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(4-phenylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 166004704
• Molecular Formula: C31H35N5O3S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.25
• IUPAC Name: (2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(4-phenylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(-c2ccccc2)cn1
• InChI: InChI=1S/C31H35N5O3S/c1-19(2)28(36-16-25(15-34-36)22-8-6-5-7-9-22)31(39)35-17-26(37)13-27(35)30(38)32-14-24-11-10-23(12-20(24)3)29-21(4)33-18-40-29/h5-12,15-16,18-19,26-28,37H,13-14,17H2,1-4H3,(H,32,38)/t26-,27+,28+/m1/s1
• InChIKey: USQXCFVXRGFYAF-PKTNWEFCSA-N
• XLogP: 4.77
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(4-phenylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(4-phenylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (CID 166004704) is (2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(4-phenylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(4-phenylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(4-phenylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(-c2ccccc2)cn1.

What is the InChIKey of (2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(4-phenylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is USQXCFVXRGFYAF-PKTNWEFCSA-N. The full InChI is InChI=1S/C31H35N5O3S/c1-19(2)28(36-16-25(15-34-36)22-8-6-5-7-9-22)31(39)35-17-26(37)13-27(35)30(38)32-14-24-11-10-23(12-20(24)3)29-21(4)33-18-40-29/h5-12,15-16,18-19,26-28,37H,13-14,17H2,1-4H3,(H,32,38)/t26-,27+,28+/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(4-phenylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(4-phenylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 557.72 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(4-phenylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166004704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).